1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C15H20N2O3 — CID 104650468

IUPAC1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOCCCCN1C(=O)C(C)NC(=O)c2ccccc21
InChIInChI=1S/C15H20N2O3/c1-11-15(19)17(9-5-6-10-20-2)13-8-4-3-7-12(13)14(18)16-11/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,16,18)
InChIKeyAPNWRFKBAMDTFJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.58
Rot. Bonds5

About 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 104650468) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID104650468
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOCCCCN1C(=O)C(C)NC(=O)c2ccccc21
InChIInChI=1S/C15H20N2O3/c1-11-15(19)17(9-5-6-10-20-2)13-8-4-3-7-12(13)14(18)16-11/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,16,18)
InChIKeyAPNWRFKBAMDTFJ-UHFFFAOYSA-N
XLogP1.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910927
1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
CID 104650470
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79906757
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
1-(4-methoxybutyl)-3-methyl-6-phenylpiperazine-2,5-dione
CID 64967402
N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 71692350
methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate
CID 69495425
(3R)-1-butyl-3-methyl-3,4-dihydroquinoxalin-2-one
CID 94764092
2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 71963608
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
CID 71963603
3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 106459188
6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid
CID 69495554

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 104650468) is 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is COCCCCN1C(=O)C(C)NC(=O)c2ccccc21.
What is the InChIKey of 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is APNWRFKBAMDTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-15(19)17(9-5-6-10-20-2)13-8-4-3-7-12(13)14(18)16-11/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,16,18).
What are the key properties of 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 276.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 104650468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).